2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole

C27H32FN5 — CID 139447345

IUPAC2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(Cc5ccn(C)n5)CC4)cc3c2C(C)C)c(F)cn1
InChIInChI=1S/C27H32FN5/c1-17(2)26-23-14-20(19-7-11-33(12-8-19)16-21-9-10-32(4)31-21)5-6-25(23)30-27(26)22-13-18(3)29-15-24(22)28/h5-6,9-10,13-15,17,19,30H,7-8,11-12,16H2,1-4H3
InChIKeyTUAGORQRJVAJMZ-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.91
Rot. Bonds5

About 2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole

2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole (PubChem CID 139447345) has the molecular formula C27H32FN5 and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole.

Molecular Properties

Compound Name2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole
PubChem CID139447345
Molecular FormulaC27H32FN5
Molecular Weight445.59 g/mol
Exact Mass445.26
IUPAC Name2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(Cc5ccn(C)n5)CC4)cc3c2C(C)C)c(F)cn1
InChIInChI=1S/C27H32FN5/c1-17(2)26-23-14-20(19-7-11-33(12-8-19)16-21-9-10-32(4)31-21)5-6-25(23)30-27(26)22-13-18(3)29-15-24(22)28/h5-6,9-10,13-15,17,19,30H,7-8,11-12,16H2,1-4H3
InChIKeyTUAGORQRJVAJMZ-UHFFFAOYSA-N
XLogP5.91
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole?
The IUPAC name of 2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole (CID 139447345) is 2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole.
What is the SMILES notation for 2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole?
The canonical SMILES for 2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole is Cc1cc(-c2[nH]c3ccc(C4CCN(Cc5ccn(C)n5)CC4)cc3c2C(C)C)c(F)cn1.
What is the InChIKey of 2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole?
The InChIKey is TUAGORQRJVAJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5/c1-17(2)26-23-14-20(19-7-11-33(12-8-19)16-21-9-10-32(4)31-21)5-6-25(23)30-27(26)22-13-18(3)29-15-24(22)28/h5-6,9-10,13-15,17,19,30H,7-8,11-12,16H2,1-4H3.
What are the key properties of 2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole?
2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole has a molecular weight of 445.59 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1H-indole is sourced from PubChem (CID 139447345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).